6-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2,2-dimethylchromene

C14H11F7OS — CID 15035997

IUPAC6-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2,2-dimethylchromene
SMILESCC1(C)C=Cc2cc(SC(F)(F)C(F)(F)C(F)(F)F)ccc2O1
InChIInChI=1S/C14H11F7OS/c1-11(2)6-5-8-7-9(3-4-10(8)22-11)23-14(20,21)12(15,16)13(17,18)19/h3-7H,1-2H3
InChIKeyANDVJMPVHGERHU-UHFFFAOYSA-N
MW360.29 g/mol
LogP5.75
Rot. Bonds3

About 6-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2,2-dimethylchromene

6-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2,2-dimethylchromene (PubChem CID 15035997) has the molecular formula C14H11F7OS and a molecular weight of 360.29 g/mol. Its IUPAC name is 6-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2,2-dimethylchromene.

Molecular Properties

Compound Name6-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2,2-dimethylchromene
PubChem CID15035997
Molecular FormulaC14H11F7OS
Molecular Weight360.29 g/mol
Exact Mass360.04
IUPAC Name6-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2,2-dimethylchromene
SMILESCC1(C)C=Cc2cc(SC(F)(F)C(F)(F)C(F)(F)F)ccc2O1
InChIInChI=1S/C14H11F7OS/c1-11(2)6-5-8-7-9(3-4-10(8)22-11)23-14(20,21)12(15,16)13(17,18)19/h3-7H,1-2H3
InChIKeyANDVJMPVHGERHU-UHFFFAOYSA-N
XLogP5.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.29
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2,2-dimethylchromene?
The IUPAC name of 6-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2,2-dimethylchromene (CID 15035997) is 6-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2,2-dimethylchromene.
What is the SMILES notation for 6-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2,2-dimethylchromene?
The canonical SMILES for 6-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2,2-dimethylchromene is CC1(C)C=Cc2cc(SC(F)(F)C(F)(F)C(F)(F)F)ccc2O1.
What is the InChIKey of 6-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2,2-dimethylchromene?
The InChIKey is ANDVJMPVHGERHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F7OS/c1-11(2)6-5-8-7-9(3-4-10(8)22-11)23-14(20,21)12(15,16)13(17,18)19/h3-7H,1-2H3.
What are the key properties of 6-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2,2-dimethylchromene?
6-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2,2-dimethylchromene has a molecular weight of 360.29 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2,2-dimethylchromene is sourced from PubChem (CID 15035997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).